ethyl 2-but-1-en-2-yl-3-oxo-1H-indole-2-carboxylate

C15H17NO3 — CID 126544118

IUPACethyl 2-but-1-en-2-yl-3-oxo-1H-indole-2-carboxylate
SMILESC=C(CC)C1(C(=O)OCC)Nc2ccccc2C1=O
InChIInChI=1S/C15H17NO3/c1-4-10(3)15(14(18)19-5-2)13(17)11-8-6-7-9-12(11)16-15/h6-9,16H,3-5H2,1-2H3
InChIKeySCLMKCNEYUZYBN-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.56
Rot. Bonds4

About ethyl 2-but-1-en-2-yl-3-oxo-1H-indole-2-carboxylate

ethyl 2-but-1-en-2-yl-3-oxo-1H-indole-2-carboxylate (PubChem CID 126544118) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is ethyl 2-but-1-en-2-yl-3-oxo-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-but-1-en-2-yl-3-oxo-1H-indole-2-carboxylate
PubChem CID126544118
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Nameethyl 2-but-1-en-2-yl-3-oxo-1H-indole-2-carboxylate
SMILESC=C(CC)C1(C(=O)OCC)Nc2ccccc2C1=O
InChIInChI=1S/C15H17NO3/c1-4-10(3)15(14(18)19-5-2)13(17)11-8-6-7-9-12(11)16-15/h6-9,16H,3-5H2,1-2H3
InChIKeySCLMKCNEYUZYBN-UHFFFAOYSA-N
XLogP2.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-but-1-en-2-yl-3-oxo-1H-indole-2-carboxylate?
The IUPAC name of ethyl 2-but-1-en-2-yl-3-oxo-1H-indole-2-carboxylate (CID 126544118) is ethyl 2-but-1-en-2-yl-3-oxo-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 2-but-1-en-2-yl-3-oxo-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 2-but-1-en-2-yl-3-oxo-1H-indole-2-carboxylate is C=C(CC)C1(C(=O)OCC)Nc2ccccc2C1=O.
What is the InChIKey of ethyl 2-but-1-en-2-yl-3-oxo-1H-indole-2-carboxylate?
The InChIKey is SCLMKCNEYUZYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-4-10(3)15(14(18)19-5-2)13(17)11-8-6-7-9-12(11)16-15/h6-9,16H,3-5H2,1-2H3.
What are the key properties of ethyl 2-but-1-en-2-yl-3-oxo-1H-indole-2-carboxylate?
ethyl 2-but-1-en-2-yl-3-oxo-1H-indole-2-carboxylate has a molecular weight of 259.30 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-but-1-en-2-yl-3-oxo-1H-indole-2-carboxylate is sourced from PubChem (CID 126544118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).